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Compound Detail

CHEMBL5208515

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CCCN(CCCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208515
Phase Preclinical
Structure Type MOL
InChI Key KBDZFZJFGKYVBZ-KLSSUPLUSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

1075.3
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H73F3N8O11S
MW 1075.26

Activity Summary

EC50 7 meas. best 8.96
IC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vhl/Hdac4
CHEMBL5169090
 EC50 8.96 8.23 1.1 3
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4
CHEMBL4630746
 EC50 8.8 8.6675 1.6 4
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.04 7.04 92.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 7.03 7.03 94.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.82 6.82 150.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vhl/Hdac4 EC50 = 1.1 nM 8.96 Protac activity at VHL/HDAC4 in Q175 KI mouse cortical neuron assessed as induct... 36098485
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 EC50 = 1.6 nM 8.8 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 EC50 = 1.7 nM 8.77 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 EC50 = 2.0 nM 8.7 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
Vhl/Hdac4 EC50 = 2.3 nM 8.64 Protac activity at VHL/HDAC4 in mouse Neuro2a cells assessed as induction of HDA... 36098485
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 EC50 = 4.0 nM 8.4 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
Unchecked IC50 = 6.0 nM 8.22 Inhibition of class 2a HDAC in human Jurkat E6.1 cells using Boc-Lys(TFA)-AMC as... 36098485
Vhl/Hdac4 EC50 = 81.0 nM 7.09 Protac activity at VHL/HDAC4 in mouse Neuro2a cells assessed as induction of HDA... 36098485
Histone deacetylase 4 IC50 = 92.0 nM 7.04 Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 9 IC50 = 94.0 nM 7.03 Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 5 IC50 = 150.0 nM 6.82 Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 7 IC50 = 150.0 nM 6.82 Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485

Literature References

PubMed DOI Target Context # Activities
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 7
36098485 10.1021/acs.jmedchem.2c01149 ADMET 6
36098485 10.1021/acs.jmedchem.2c01149 Vhl/Hdac4 4
36098485 10.1021/acs.jmedchem.2c01149 Unchecked 2
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 2
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 4 1
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 5 1
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 7 1
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 9 1
36098485 10.1021/acs.jmedchem.2c01149 Class 1 histone deacetylase 1
36098485 10.1021/acs.jmedchem.2c01149 No relevant target 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 5 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 7 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/HDAC9 1

Data from ChEMBL 36 via Core Engine